The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Citation Grambow, Colin A. et al. Abstract Quantitative prediction of reaction properties, such as activation energy, have been limited due to a lack of available training data. Such predictions would be useful for computer-assisted reaction mechanism generation and organic synthesis planning. We develop a template-free deep learning model to predict activation energy given

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... tant and product graphs and train the model on a new, diverse data set of gas-phase quantum